Electronic structure and structural stability of (Ba0.75Ae0.25)Fe2As2 (Ae = Li, Na, Rb)

2022 ◽  
pp. 1354013
Author(s):  
JiaJun Wang ◽  
Li Li ◽  
ManFu Wang ◽  
Yao Liang ◽  
HuaLong Tao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Stability

scholarly journals Structural Stability, Electronic Structure and Mechanical Properties of Li–N–H System

2015 ◽  
Vol 28 (5) ◽  
pp. 550-558
Author(s):  
Ratnavelu Rajeswarapalanichamy ◽  
Manoharan Santhosh ◽  
Ganesapandian Sudhapriyanga ◽  
Shanmugam Kanagaprabha ◽  
Kombaih Iyakutti
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability

Reply to “Comment on ‘Structural stability and electronic structure for Li3AlH6’ ”

2005 ◽  
Vol 71 (21) ◽  
Author(s):  
P. Vajeeston ◽  
P. Ravindran ◽  
A. Kjekshus ◽  
H. Fjellvåg
Keyword(s):  
Electronic Structure ◽  
Structural Stability

scholarly journals Computational Study of Halide Perovskite-Derived A2BX6Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability

2017 ◽  
Vol 29 (18) ◽  
pp. 7740-7749 ◽  
Author(s):  
Yao Cai ◽  
Wei Xie ◽  
Hong Ding ◽  
Yan Chen ◽  
Krishnamoorthy Thirumal ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Stability ◽  
Computational Study ◽  
Halide Perovskite ◽  
Chemical Trends

Structural stability and electronic structure of iron adsorption on the GaN(0001) surface

2011 ◽  
Vol 257 (14) ◽  
pp. 6016-6020 ◽  
Author(s):  
Rafael González-Hernández ◽  
William López Pérez ◽  
Jairo Arbey Rodríguez M.
Keyword(s):  
Electronic Structure ◽  
Structural Stability

Effect of Cr doping on the mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

2018 ◽  
Vol 32 (21) ◽  
pp. 1850240 ◽  
Author(s):  
Tong Zhang ◽  
Haiqing Yin ◽  
Cong Zhang ◽  
Xuanhui Qu ◽  
Qingjun Zheng
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
Formation Enthalpy ◽  
First Principles Calculations ◽  
Metal Interactions ◽  
Metal Metal ◽  
Ternary Boride ◽  
Cr Doping

The lattice parameters, structural stability, mechanical properties, hardness and electronic structure of WCoB with Cr alloying were investigated by using first-principles calculations. The Cr atom was selected to replace 0, 1, 2, 3, 4 Co atoms in WCoB crystal and 0, 1, 2 Co atoms in W2CoB2 crystal. The calculated cohesive energy and formation enthalpy showed that all structures can retain good structural stability with different Cr doping content. The calculated mechanical properties showed Cr doping will decrease the shear modulus, Young’s modulus, bulk modulus and hardness, but increase the ductility. The larger number of valence electrons of Cr led to the increasing of bond covalence and population. According to the electronic structures analysis, the nonmetal–metal hybridization and metal–metal interactions contributed to relatively high toughness.

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